pyextal.jaxMultipole.cli

Command line and scripted entry point for a multipole fit.

A script defines its settings and keeps the command line:

from pyextal.jaxMultipole import cli
raise SystemExit(cli.main(doc=__doc__, dat=DAT, h5=FILES,
                          sites={'Sr1': dict(lmax=-1),
                                 'Ti1': dict(valence=['3d', '4s'])},
                          fix_kappa=['Sr1'], out='STO_multipole'))

Options given on the command line override the script’s values. --data-only prints the combined observations and the IAM diagnostic and stops; --design adds the design check of every ladder step.

Functions

build_parser([defaults, doc])
build_model(s)
load_observations(s, crystal[, report])
run_ladder(model, obs, steps[, restraints, start, ...])	Fits each step in turn; returns [(name, FitResult, hamilton or None)].
main([argv, doc])	Runs a multipole fit from script defaults plus the command line.

Module Contents

pyextal.jaxMultipole.cli.build_parser(defaults=None, doc=None)

pyextal.jaxMultipole.cli.build_model(s)

pyextal.jaxMultipole.cli.load_observations(s, crystal, report=None)

pyextal.jaxMultipole.cli.run_ladder(model, obs, steps, restraints=(), start=None, dependent=None, design=False, log=print, device='cpu')

Fits each step in turn; returns [(name, FitResult, hamilton or None)].

pyextal.jaxMultipole.cli.main(argv=None, doc=None, **defaults)

Runs a multipole fit from script defaults plus the command line.

Returns:

Exit status.

Return type:

int